tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate

C14H19Cl2N3O2 — CID 89304475

IUPACtert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C14H19Cl2N3O2/c1-14(2,3)21-13(20)19-6-4-9(5-7-19)11-10(15)8-17-12(16)18-11/h8-9H,4-7H2,1-3H3
InChIKeyMYKKPCDKLHLLJD-UHFFFAOYSA-N
MW332.23 g/mol
LogP3.90
Rot. Bonds1

About tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate

tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate (PubChem CID 89304475) has the molecular formula C14H19Cl2N3O2 and a molecular weight of 332.23 g/mol. Its IUPAC name is tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate
PubChem CID89304475
Molecular FormulaC14H19Cl2N3O2
Molecular Weight332.23 g/mol
Exact Mass331.09
IUPAC Nametert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C14H19Cl2N3O2/c1-14(2,3)21-13(20)19-6-4-9(5-7-19)11-10(15)8-17-12(16)18-11/h8-9H,4-7H2,1-3H3
InChIKeyMYKKPCDKLHLLJD-UHFFFAOYSA-N
XLogP3.90
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate (CID 89304475) is tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(Cl)ncc2Cl)CC1.
What is the InChIKey of tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate?
The InChIKey is MYKKPCDKLHLLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O2/c1-14(2,3)21-13(20)19-6-4-9(5-7-19)11-10(15)8-17-12(16)18-11/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate?
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate has a molecular weight of 332.23 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 89304475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).